6XVP

Crystal structure of Neprilysin in complex with Sampatrilat.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.92
Spacegroup name	P 32 2 1
Unit cell lengths	108.089, 108.089, 112.826
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.040 - 2.650
R-factor	0.1935
Rwork	0.191
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gid
RMSD bond length	0.003
RMSD bond angle	0.540
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.610	2.780
High resolution limit [Å]	2.650	2.650
Rmerge	0.472	4.442
Rpim	0.078	0.865
Number of reflections	22602	2959
<I/σ(I)>	7.8	1.1
Completeness [%]	100.0	100
Redundancy	37.1	26.9
CC(1/2)	0.997	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2 M NH4Cl, 22% PEG3350